(3S,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-N-(naphthalen-2-ylmethyl)pyrrolidin-3-amine

• ChemBase编号: 722232
• 分子式: C36H39N3O3
• 平均质量: 561.71316
• 单一同位素质量: 561.29914212
• SMILES: N1([C@H](C(=O)N2Cc3c(cc(c(c3)OC)OC)CC2)C[C@@H](C1)NCc1cc2c(cc1)cccc2)C1Cc2c(C1)cccc2
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)[C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C36H39N3O3/c1-41-34-18-29-13-14-38(22-30(29)19-35(34)42-2)36(40)33-20-31(23-39(33)32-16-27-9-5-6-10-28(27)17-32)37-21-24-11-12-25-7-3-4-8-26(25)15-24/h3-12,15,18-19,31-33,37H,13-14,16-17,20-23H2,1-2H3/t31-,33-/m0/s1
• InChIKey: JOVDQVXNJWKWOJ-WEZIJMHWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-N-(naphthalen-2-ylmethyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(naphthalen-2-ylmethyl)pyrrolidin-3-amine
• 别名: (3S,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-N-(2-naphthylmethyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8498324
• LogD (pH = 7.4): 3.450489
• Log P: 5.380076
• 摩尔折射率: 166.9834 cm^3
• 极化性: 66.128105 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.72
• LOG S: -6.05
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5